MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02424773

Type: Neutral
Formula: C₁₁H₁₆N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C(C)=C(C)C(=O)NC1=O

InChI:

InChI=1/C11H16N2O6/c1-4-5(2)13(11(18)12-9(4)17)10-8(16)7(15)6(3-14)19-10/h6-8,10,14-16H,3H2,1-2H3,(H,12,17,18)/t6-,7+,8+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7265 kcal/mol

Physical Properties
Molecular Weight: 272.257 g/mol	logS: -0.19476	SlogP: -1.7289	Reactive groups: 0

Topological Properties
Globularity: 0.0840713	Sterimol/B1: 2.90621	Sterimol/B2: 3.90267	Sterimol/B3: 4.75193
Sterimol/B4: 4.76206	Sterimol/L: 12.4608

Surface and Volume Properties
Accessible surface: 441.487	Positive charged surface: 296.039	Negative charged surface: 145.449	Volume: 226.625
Hydrophobic surface: 204.703	Hydrophilic surface: 236.784

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.